1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea

C19H21N3S2 — CID 2343878

IUPAC1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C19H21N3S2/c1-3-4-11-20-19(23)21-15-8-6-14(7-9-15)18-22-16-10-5-13(2)12-17(16)24-18/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,23)
InChIKeyYFBXBGBMQKLKQL-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.36
Rot. Bonds5

About 1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea

1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea (PubChem CID 2343878) has the molecular formula C19H21N3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
PubChem CID2343878
Molecular FormulaC19H21N3S2
Molecular Weight355.53 g/mol
Exact Mass355.12
IUPAC Name1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C19H21N3S2/c1-3-4-11-20-19(23)21-15-8-6-14(7-9-15)18-22-16-10-5-13(2)12-17(16)24-18/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,23)
InChIKeyYFBXBGBMQKLKQL-UHFFFAOYSA-N
XLogP5.36
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
The IUPAC name of 1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea (CID 2343878) is 1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea.
What is the SMILES notation for 1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
The canonical SMILES for 1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea is CCCCNC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
The InChIKey is YFBXBGBMQKLKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S2/c1-3-4-11-20-19(23)21-15-8-6-14(7-9-15)18-22-16-10-5-13(2)12-17(16)24-18/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea has a molecular weight of 355.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea is sourced from PubChem (CID 2343878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).